CAS No.6969-71-7,1,2,4-Triazolo[4,3-a]pyridin-3(2H)-one Suppliers

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Basic Information

Molecular Structure:
CAS No.:	6969-71-7
Name:	1,2,4-Triazolo[4,3-a]pyridin-3(2H)-one
Article Data:	15

Formula:	C₆H₅N₃O
Molecular Weight:	135.125
Synonyms:	s-Triazolo[4,3-a]pyridin-3-ol(6CI,7CI,8CI);3-Hydroxytriazolo[4,3-a]pyridine;NSC 68462;
EINECS:	230-191-8
Density:	1.511 g/cm³
Melting Point:	231 °C
Appearance:	Powder
Hazard Symbols:	R36/37/38:;
Risk Codes:	36/37/38
Safety:	26-36
PSA:	50.16000
LogP:	0.02260

Synthetic route

: N'-(pyridin-2-yl)formic hydrazide

: 6969-71-7
[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one

Conditions

Conditions	Yield
In N,N-dimethyl-formamide at 140℃; for 24h; Reagent/catalyst; Temperature; Solvent; Schlenk technique; Sealed tube;	81%

: 4930-98-7
pyrid-2-ylhydrazine

: 57-13-6
urea

: 6969-71-7
[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one

Conditions

Conditions	Yield
In neat (no solvent) for 0.0138889h; Microwave irradiation;	75%
at 200℃; for 2h; Cyclization;	57%
at 130℃; for 3h;	15%
at 120 - 160℃; for 4h; Temperature;

N'-(pyridin-2-yl)formic hydrazide: N'-(pyridin-2-yl)formic hydrazide

: 6969-71-7
[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one

Conditions

Conditions	Yield
In N,N-dimethyl-formamide at 140℃; for 24h; Reagent/catalyst; Temperature; Solvent; Schlenk technique; Sealed tube;	81%

: 4231-61-2
2-benzyl-[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one

: 6969-71-7
[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one

Conditions

Conditions	Yield
With trifluorormethanesulfonic acid In toluene at 150℃; for 0.25h; Microwave irradiation;	72%

: 4930-98-7
pyrid-2-ylhydrazine

: 57-13-6
urea

: 6969-71-7
[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one

Conditions

Conditions	Yield
In neat (no solvent) for 0.0138889h; Microwave irradiation;	75%
at 200℃; for 2h; Cyclization;	57%
at 130℃; for 3h;	15%
at 120 - 160℃; for 4h; Temperature;

: 4231-61-2
2-benzyl-[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one

: 6969-71-7
[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one

Conditions

Conditions	Yield
With trifluorormethanesulfonic acid In toluene at 150℃; for 0.25h; Microwave irradiation;	72%

: 109-09-1
2-chloropyridine

: 563-41-7
semicarbazide hydrochloride

: 6969-71-7
[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one

Conditions

Conditions	Yield
With sulfuric acid In 2-ethoxy-ethanol for 24h; Reflux;	51%
With sulfuric acid In 2-ethoxy-ethanol for 0.0333333h; Microwave irradiation;	48%
With sulfuric acid In 2-ethoxy-ethanol; water	35.0 g (59%)

: 109-09-1
2-chloropyridine

: 563-41-7
semicarbazide hydrochloride

: 6969-71-7
[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one

Conditions

Conditions	Yield
With sulfuric acid In 2-ethoxy-ethanol for 24h; Reflux;	51%
With sulfuric acid In 2-ethoxy-ethanol for 0.0333333h; Microwave irradiation;	48%
With sulfuric acid In 2-ethoxy-ethanol; water	35.0 g (59%)

: 109-89-7
diethylamine

: 51330-53-1
1-acetyl-1,2,4-triazolo<4,3-a>pyridinium-3-olate

A: 685-91-6
diethylacetamide

B: 6969-71-7
[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one

Conditions

Conditions	Yield
In tetrahydrofuran at 25℃; Rate constant;

...Expand

: 109-89-7
diethylamine

: 51330-53-1
1-acetyl-1,2,4-triazolo<4,3-a>pyridinium-3-olate

A: 685-91-6
diethylacetamide

B: 6969-71-7
[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one

Conditions

Conditions	Yield
In tetrahydrofuran at 25℃; Rate constant;

...Expand

Raw Materials

109-89-7

57-13-6

109-04-6

109-09-1

563-41-7

Downstream Products

Total:134 Page 1 of 4 1 2 3 4 Next>>

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Specification

The 1,2,4-Triazolo[4,3-a]pyridin-3(2H)-one is an organic compound with the formula C₆H₅N₃O. The IUPAC name of this chemical is 2H-[1,2,4]triazolo[4,3-a]pyridin-3-one. With the CAS registry number 6969-71-7 and EINECS 230-191-8, it is also named as 3-Hydroxytriazolo[4,3-a]pyridine. The product's categories are APIs & Intermediate; Pyrimidine; Pyridines; Fused Ring Systems. It is pale yellow crystalline powder which is used as pharmaceutical intermediate.

The other characteristics of this product can be summarized as: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 18.995; (5)ACD/KOC (pH 7.4): 14.175; (6)#H bond acceptors: 4; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 0; (9)Polar Surface Area: 44.7 Å²; (10)Index of Refraction: 1.739; (11)Molar Refractivity: 36.01 cm³; (12)Molar Volume: 89.418 cm³; (13)Polarizability: 14.276×10^-24 cm³; (14)Surface Tension: 66.89 dyne/cm; (15)Density: 1.511 g/cm³; (16)Tautomer Count: 2; (17)Exact Mass: 135.043262; (18)MonoIsotopic Mass: 135.043262; (19)Topological Polar Surface Area: 44.7; (20)Heavy Atom Count: 10; (21)Complexity: 264.

Preparation of 1,2,4-Triazolo[4,3-a]pyridin-3(2H)-one: It can be obtained by 2-hydrazino-pyridine and urea. This reaction is a kind of cyclization at temperature of 200 °C. The reaction time is 2 hours. The yield is 57%.

Uses of 1,2,4-Triazolo[4,3-a]pyridin-3(2H)-one: It can react with carbonochloridic acid ethyl ester to get 1-Ethoxycarbonyl-3-oxy-sym.-triazolo[4,3-a]pyridin. This reaction needs heating. The reaction time is 3 hours and the yield is 71%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.

People can use the following data to convert to the molecule structure.
1. SMILES:c1ccn2c(c1)n[nH]c2=O
2. InChI:InChI=1/C6H5N3O/c10-6-8-7-5-3-1-2-4-9(5)6/h1-4H,(H,8,10)
3. InChIKey:LJRXNXBFJXXRNQ-UHFFFAOYAU